Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
Identifieur interne : 002196 ( Main/Exploration ); précédent : 002195; suivant : 002197Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
Auteurs : Noé Sturm [France] ; Didier Rognan [France] ; Ronald J. Quinn [Australie] ; Esther Kellenberger [France]Source :
- Future medicinal chemistry [ 1756-8927 ] ; 2016.
Abstract
We question the level of detail required in protein 3D-representation to detect site similarity which is relevant for polypharmacology prediction.
DOI: 10.4155/fmc-2016-0077
PubMed: 27629811
Affiliations:
- Australie, France
- Alsace (région administrative), Grand Est
- Illkirch, Strasbourg
- Université de Strasbourg
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: 001739
- to stream PubMed, to step Curation: 001716
- to stream PubMed, to step Checkpoint: 001716
- to stream Ncbi, to step Merge: 003B43
- to stream Ncbi, to step Curation: 003B43
- to stream Ncbi, to step Checkpoint: 003B43
- to stream Main, to step Merge: 002195
- to stream Main, to step Curation: 002196
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?</title><author><name sortKey="Sturm, Noe" sort="Sturm, Noe" uniqKey="Sturm N" first="Noé" last="Sturm">Noé Sturm</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><wicri:noRegion>67401, Illkirch</wicri:noRegion><orgName type="university">Université de Strasbourg</orgName><placeName><settlement type="city">Strasbourg</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region></placeName></affiliation></author><author><name sortKey="Rognan, Didier" sort="Rognan, Didier" uniqKey="Rognan D" first="Didier" last="Rognan">Didier Rognan</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><wicri:noRegion>67401, Illkirch</wicri:noRegion><orgName type="university">Université de Strasbourg</orgName><placeName><settlement type="city">Strasbourg</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region></placeName></affiliation></author><author><name sortKey="Quinn, Ronald J" sort="Quinn, Ronald J" uniqKey="Quinn R" first="Ronald J" last="Quinn">Ronald J. Quinn</name><affiliation wicri:level="1"><nlm:affiliation>Eskitis Institute for Drug Discovery, Griffith University, Innovation Park, Don Young Road, Nathan, Brisbane, QLD 4111, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>Eskitis Institute for Drug Discovery, Griffith University, Innovation Park, Don Young Road, Nathan, Brisbane, QLD 4111</wicri:regionArea><wicri:noRegion>QLD 4111</wicri:noRegion></affiliation></author><author><name sortKey="Kellenberger, Esther" sort="Kellenberger, Esther" uniqKey="Kellenberger E" first="Esther" last="Kellenberger">Esther Kellenberger</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><wicri:noRegion>67401, Illkirch</wicri:noRegion><orgName type="university">Université de Strasbourg</orgName><placeName><settlement type="city">Strasbourg</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region></placeName></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2016">2016</date><idno type="RBID">pubmed:27629811</idno><idno type="pmid">27629811</idno><idno type="doi">10.4155/fmc-2016-0077</idno><idno type="wicri:Area/PubMed/Corpus">001739</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">001739</idno><idno type="wicri:Area/PubMed/Curation">001716</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">001716</idno><idno type="wicri:Area/PubMed/Checkpoint">001716</idno><idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">001716</idno><idno type="wicri:Area/Ncbi/Merge">003B43</idno><idno type="wicri:Area/Ncbi/Curation">003B43</idno><idno type="wicri:Area/Ncbi/Checkpoint">003B43</idno><idno type="wicri:Area/Main/Merge">002195</idno><idno type="wicri:Area/Main/Curation">002196</idno><idno type="wicri:Area/Main/Exploration">002196</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?</title><author><name sortKey="Sturm, Noe" sort="Sturm, Noe" uniqKey="Sturm N" first="Noé" last="Sturm">Noé Sturm</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region><settlement type="city">Illkirch</settlement><settlement type="city">Strasbourg</settlement></placeName><orgName type="university">Université de Strasbourg</orgName></affiliation></author><author><name sortKey="Rognan, Didier" sort="Rognan, Didier" uniqKey="Rognan D" first="Didier" last="Rognan">Didier Rognan</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><wicri:noRegion>67401, Illkirch</wicri:noRegion><orgName type="university">Université de Strasbourg</orgName><placeName><settlement type="city">Strasbourg</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region></placeName></affiliation></author><author><name sortKey="Quinn, Ronald J" sort="Quinn, Ronald J" uniqKey="Quinn R" first="Ronald J" last="Quinn">Ronald J. Quinn</name><affiliation wicri:level="1"><nlm:affiliation>Eskitis Institute for Drug Discovery, Griffith University, Innovation Park, Don Young Road, Nathan, Brisbane, QLD 4111, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>Eskitis Institute for Drug Discovery, Griffith University, Innovation Park, Don Young Road, Nathan, Brisbane, QLD 4111</wicri:regionArea><wicri:noRegion>QLD 4111</wicri:noRegion></affiliation></author><author><name sortKey="Kellenberger, Esther" sort="Kellenberger, Esther" uniqKey="Kellenberger E" first="Esther" last="Kellenberger">Esther Kellenberger</name><affiliation wicri:level="4"><nlm:affiliation>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UMR 7200 CNRS/Université de Strasbourg, MEDALIS Drug Discovery Center, 74 Route du Rhin, 67401, Illkirch</wicri:regionArea><wicri:noRegion>67401, Illkirch</wicri:noRegion><orgName type="university">Université de Strasbourg</orgName><placeName><settlement type="city">Strasbourg</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Alsace (région administrative)</region></placeName></affiliation></author></analytic><series><title level="j">Future medicinal chemistry</title><idno type="eISSN">1756-8927</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We question the level of detail required in protein 3D-representation to detect site similarity which is relevant for polypharmacology prediction.</div></front></TEI><affiliations><list><country><li>Australie</li><li>France</li></country><region><li>Alsace (région administrative)</li><li>Grand Est</li></region><settlement><li>Illkirch</li><li>Strasbourg</li></settlement><orgName><li>Université de Strasbourg</li></orgName></list><tree><country name="France"><region name="Grand Est"><name sortKey="Sturm, Noe" sort="Sturm, Noe" uniqKey="Sturm N" first="Noé" last="Sturm">Noé Sturm</name></region><name sortKey="Kellenberger, Esther" sort="Kellenberger, Esther" uniqKey="Kellenberger E" first="Esther" last="Kellenberger">Esther Kellenberger</name><name sortKey="Rognan, Didier" sort="Rognan, Didier" uniqKey="Rognan D" first="Didier" last="Rognan">Didier Rognan</name></country><country name="Australie"><noRegion><name sortKey="Quinn, Ronald J" sort="Quinn, Ronald J" uniqKey="Quinn R" first="Ronald J" last="Quinn">Ronald J. Quinn</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Asie/explor/AustralieFrV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 002196 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 002196 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Asie
|area= AustralieFrV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= pubmed:27629811
|texte= Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter?
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Exploration/RBID.i -Sk "pubmed:27629811" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd \
| NlmPubMed2Wicri -a AustralieFrV1
| This area was generated with Dilib version V0.6.33. |  |